Nature

Machine learning-based virtual screening and density functional theory characterisation of natural inhibitors targeting mutant PBP2x in Streptococcus pneumoniae

Bioassay data for the compounds active against S. pneumoniae were retrieved from the PubChem Bioassay database (AID 438298), comprising 36 active and 5 inactive compounds. To improve classification ...
Nature

Rapid traversal of vast chemical space using machine learning-guided docking screens

The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these ...
GEN

Fentanyl-Hunter: Machine Learning–Driven Screening for Opioid Metabolites

Fentanyl, a widely used synthetic opioid, can be fatal even at low exposures, and in recent years, the illegal abuse of fentanyl and its analogs has become a serious global concern. Scientists headed ...
Technology Networks

Predictive Modeling for Compound Prioritization

Explore predictive modeling for compound prioritization, including in silico screening, toxicology models, and lead selection ...